2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide

C30H36FN3O4S — CID 133151493

About 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 133151493) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
• PubChem CID: 133151493
• Molecular Formula: C30H36FN3O4S
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.24
• IUPAC Name: 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C30H36FN3O4S/c1-5-6-18-32-30(36)24(4)33(20-25-12-10-11-15-27(25)31)29(35)21-34(28-19-22(2)16-17-23(28)3)39(37,38)26-13-8-7-9-14-26/h7-17,19,24H,5-6,18,20-21H2,1-4H3,(H,32,36)
• InChIKey: ARTSLBJJSBAEBL-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide?

The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide (CID 133151493) is 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide.

What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide?

The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide?

The InChIKey is ARTSLBJJSBAEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-5-6-18-32-30(36)24(4)33(20-25-12-10-11-15-27(25)31)29(35)21-34(28-19-22(2)16-17-23(28)3)39(37,38)26-13-8-7-9-14-26/h7-17,19,24H,5-6,18,20-21H2,1-4H3,(H,32,36).

What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide?

2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 553.70 g/mol, XLogP of 4.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 133151493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).